2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid

C15H20BNO4 — CID 74789032

IUPAC2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid
SMILESCC1(C)OB(/C=C/c2ccnc(CC(=O)O)c2)OC1(C)C
InChIInChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)7-5-11-6-8-17-12(9-11)10-13(18)19/h5-9H,10H2,1-4H3,(H,18,19)/b7-5+
InChIKeySQNUGFYBNFRBGH-FNORWQNLSA-N
MW289.14 g/mol
LogP2.35
Rot. Bonds4

About 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid

2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid (PubChem CID 74789032) has the molecular formula C15H20BNO4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid
PubChem CID74789032
Molecular FormulaC15H20BNO4
Molecular Weight289.14 g/mol
Exact Mass289.15
IUPAC Name2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid
SMILESCC1(C)OB(/C=C/c2ccnc(CC(=O)O)c2)OC1(C)C
InChIInChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)7-5-11-6-8-17-12(9-11)10-13(18)19/h5-9H,10H2,1-4H3,(H,18,19)/b7-5+
InChIKeySQNUGFYBNFRBGH-FNORWQNLSA-N
XLogP2.35
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid with MolForge

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Related Compounds

2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]propan-2-ol
CID 74788552
3-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 74888533
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 175079119
3-methyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-4-carboxylic acid
CID 74888437
N,N-dimethyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
CID 175136228
[6-methyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]methanamine
CID 74888601
2-chloro-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
CID 74789218
4-(chloromethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789366
2,3-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416557
4-propyl-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416755
4-(methoxymethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74890692
2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523511

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid (CID 74789032) is 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid is CC1(C)OB(/C=C/c2ccnc(CC(=O)O)c2)OC1(C)C.
What is the InChIKey of 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid?
The InChIKey is SQNUGFYBNFRBGH-FNORWQNLSA-N. The full InChI is InChI=1S/C15H20BNO4/c1-14(2)15(3,4)21-16(20-14)7-5-11-6-8-17-12(9-11)10-13(18)19/h5-9H,10H2,1-4H3,(H,18,19)/b7-5+.
What are the key properties of 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid?
2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid has a molecular weight of 289.14 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 74789032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).